Details of the Drug

General Information of Drug (ID: DMBN4G6)

Drug Name

4,3'',5''-trimethoxy-[1,1':2',1'']-terphenyl

Synonyms

CHEMBL379687; BDBM50186763

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

320.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H20O3
IUPAC Name: 1,3-dimethoxy-5-[2-(4-methoxyphenyl)phenyl]benzene
Canonical SMILES: COC1=CC=C(C=C1)C2=CC=CC=C2C3=CC(=CC(=C3)OC)OC
InChI: InChI=1S/C21H20O3/c1-22-17-10-8-15(9-11-17)20-6-4-5-7-21(20)16-12-18(23-2)14-19(13-16)24-3/h4-14H,1-3H3
InChIKey: YTEAKYDIQLKHMB-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]
Multidrug resistance protein 1 (ABCB1)	TT3OT40	MDR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Multidrug resistance protein 1 (ABCB1)	DTT	ABCB1	3.12E-33	-0.83	-1.04

Molecular Expression Atlas (MEA)

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References

1	Identification of a terphenyl derivative that blocks the cell cycle in the G0-G1 phase and induces differentiation in leukemia cells. J Med Chem. 2006 May 18;49(10):3012-8.